1-(azepan-1-yl)-3-[3-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 817328
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: n1c([nH]c2c1cccc2)CCNCc1cc(OCC(CN2CCCCCC2)O)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H34N4O2/c30-21(18-29-14-5-1-2-6-15-29)19-31-22-9-7-8-20(16-22)17-26-13-12-25-27-23-10-3-4-11-24(23)28-25/h3-4,7-11,16,21,26,30H,1-2,5-6,12-15,17-19H2,(H,27,28)
• InChIKey: ZCHLIDPCPNNOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[2-(1H-benzimidazol-2-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.429322
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4249427
• LogD (pH = 7.4): -0.43605325
• Log P: 3.3780782
• Molar Refractivity: 124.0433 cm^3
• Polarizability: 49.912327 Å^3
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.75
• LOG S: -3.89
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 10